PC-Compounds ::= { { id { id cid 60193568 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 32, 32, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 42, 42 }, aid2 { 10, 19, 16, 23, 74, 31, 36, 31, 11, 12, 16, 15, 21, 25, 13, 30, 31, 10, 11, 14, 43, 13, 44, 45, 46, 23, 24, 47, 48, 49, 50, 51, 52, 16, 17, 18, 20, 21, 26, 22, 53, 54, 22, 27, 28, 29, 55, 56, 57, 58, 59, 60, 61, 62, 32, 63, 34, 64, 33, 65, 35, 66, 67, 68, 69, 33, 70, 71, 35, 72, 73, 37, 38, 39, 75, 40, 76, 41, 77, 41, 78, 42, 79, 80, 81 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 14, bottom 11, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 13, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 23, bottom 24, below 47, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 2375, 10, -4 }, { 32988, 10, -4 }, { 57423, 10, -4 }, { -41838, 10, -4 }, { -36228, 10, -4 }, { 3121, 10, -3 }, { 38813, 10, -4 }, { -2209, 10, -3 }, { 13662, 10, -4 }, { 1733, 10, -4 }, { 27304, 10, -4 }, { 33935, 10, -4 }, { -11772, 10, -4 }, { 13947, 10, -4 }, { 30388, 10, -4 }, { 31665, 10, -4 }, { 21545, 10, -4 }, { 24556, 10, -4 }, { -4317, 10, -4 }, { 11164, 10, -4 }, { 35397, 10, -4 }, { -1033, 10, -4 }, { 48081, 10, -4 }, { 23566, 10, -4 }, { 50572, 10, -4 }, { 19092, 10, -4 }, { 13568, 10, -4 }, { 41092, 10, -4 }, { -10457, 10, -4 }, { -20505, 10, -4 }, { -33605, 10, -4 }, { 24668, 10, -4 }, { 35505, 10, -4 }, { 4034, 10, -4 }, { -7949, 10, -4 }, { -53409, 10, -4 }, { -651, 10, -2 }, { -53255, 10, -4 }, { -76635, 10, -4 }, { -6479, 10, -3 }, { -76482, 10, -4 }, { -88816, 10, -4 }, { 12339, 10, -4 }, { 3191, 10, -4 }, { 35429, 10, -4 }, { 26831, 10, -4 }, { 33293, 10, -4 }, { -14364, 10, -4 }, { -11887, 10, -4 }, { 13979, 10, -4 }, { 5435, 10, -4 }, { 2292, 10, -3 }, { -151, 10, -2 }, { -134, 10, -3 }, { 49661, 10, -4 }, { 50351, 10, -4 }, { 25152, 10, -4 }, { 23998, 10, -4 }, { 13386, 10, -4 }, { 58771, 10, -4 }, { 53679, 10, -4 }, { 48256, 10, -4 }, { 10638, 10, -4 }, { 22915, 10, -4 }, { 49509, 10, -4 }, { -19905, 10, -4 }, { -13636, 10, -4 }, { -30087, 10, -4 }, { -16638, 10, -4 }, { 20483, 10, -4 }, { 39685, 10, -4 }, { 5978, 10, -4 }, { -15367, 10, -4 }, { 66291, 10, -4 }, { -65279, 10, -4 }, { -44173, 10, -4 }, { -85686, 10, -4 }, { -64547, 10, -4 }, { -86349, 10, -4 }, { -94929, 10, -4 }, { -94795, 10, -4 } }, y { { -11063, 10, -4 }, { -5322, 10, -4 }, { -28792, 10, -4 }, { -468, 10, -3 }, { -18025, 10, -4 }, { -18964, 10, -4 }, { 8687, 10, -4 }, { -16935, 10, -4 }, { -28626, 10, -4 }, { -18668, 10, -4 }, { -214, 10, -2 }, { -30826, 10, -4 }, { -25849, 10, -4 }, { -367, 10, -2 }, { 5492, 10, -4 }, { -6396, 10, -4 }, { 16107, 10, -4 }, { 25736, 10, -4 }, { 1508, 10, -4 }, { 16566, 10, -4 }, { 20783, 10, -4 }, { 9651, 10, -4 }, { -30264, 10, -4 }, { -32059, 10, -4 }, { 1093, 10, -4 }, { 38203, 10, -4 }, { 24116, 10, -4 }, { 27666, 10, -4 }, { 10272, 10, -4 }, { -10791, 10, -4 }, { -13653, 10, -4 }, { 452, 10, -2 }, { 39992, 10, -4 }, { 24684, 10, -4 }, { 17739, 10, -4 }, { -1044, 10, -4 }, { -8501, 10, -4 }, { 10033, 10, -4 }, { -488, 10, -3 }, { 13652, 10, -4 }, { 6197, 10, -4 }, { 10062, 10, -4 }, { -35767, 10, -4 }, { -11879, 10, -4 }, { -27362, 10, -4 }, { -12139, 10, -4 }, { -39608, 10, -4 }, { -29881, 10, -4 }, { -34164, 10, -4 }, { -30095, 10, -4 }, { -435, 10, -2 }, { -42972, 10, -4 }, { 234, 10, -4 }, { 7, 10, -1 }, { -22093, 10, -4 }, { -39629, 10, -4 }, { -25167, 10, -4 }, { -42139, 10, -4 }, { -30536, 10, -4 }, { 8056, 10, -4 }, { -5465, 10, -4 }, { -4598, 10, -4 }, { 42397, 10, -4 }, { 29538, 10, -4 }, { 23677, 10, -4 }, { 4944, 10, -4 }, { -16704, 10, -4 }, { -10335, 10, -4 }, { -639, 10, -4 }, { 54804, 10, -4 }, { 45585, 10, -4 }, { 30508, 10, -4 }, { 18139, 10, -4 }, { -28679, 10, -4 }, { -17134, 10, -4 }, { 15872, 10, -4 }, { -10758, 10, -4 }, { 22311, 10, -4 }, { 14879, 10, -4 }, { 1281, 10, -4 }, { 17001, 10, -4 } }, z { { 1042, 10, -4 }, { 22927, 10, -4 }, { 7514, 10, -4 }, { -15347, 10, -4 }, { 2718, 10, -4 }, { 4342, 10, -4 }, { -7922, 10, -4 }, { -16035, 10, -4 }, { -1134, 10, -3 }, { -11096, 10, -4 }, { -9696, 10, -4 }, { 1242, 10, -3 }, { -11722, 10, -4 }, { -24395, 10, -4 }, { 2488, 10, -4 }, { 10714, 10, -4 }, { 3848, 10, -4 }, { -6257, 10, -4 }, { 231, 10, -4 }, { 14016, 10, -4 }, { -13492, 10, -4 }, { 12507, 10, -4 }, { 18148, 10, -4 }, { 23511, 10, -4 }, { -1176, 10, -3 }, { -9959, 10, -4 }, { 25602, 10, -4 }, { -24261, 10, -4 }, { 22904, 10, -4 }, { -29284, 10, -4 }, { -8481, 10, -4 }, { -20718, 10, -4 }, { -27749, 10, -4 }, { 3575, 10, -3 }, { 34422, 10, -4 }, { -838, 10, -3 }, { -9902, 10, -4 }, { 97, 10, -4 }, { -2948, 10, -4 }, { 7051, 10, -4 }, { 5528, 10, -4 }, { 12963, 10, -4 }, { -3138, 10, -4 }, { -19587, 10, -4 }, { -14025, 10, -4 }, { -15423, 10, -4 }, { 5878, 10, -4 }, { -1867, 10, -4 }, { -18797, 10, -4 }, { -33131, 10, -4 }, { -25238, 10, -4 }, { -24886, 10, -4 }, { -86, 10, -4 }, { -8776, 10, -4 }, { 25231, 10, -4 }, { 23363, 10, -4 }, { 31847, 10, -4 }, { 27801, 10, -4 }, { 19785, 10, -4 }, { -13734, 10, -4 }, { -3637, 10, -4 }, { -20786, 10, -4 }, { -4579, 10, -4 }, { 26861, 10, -4 }, { -29822, 10, -4 }, { 22084, 10, -4 }, { -35415, 10, -4 }, { -34539, 10, -4 }, { -28031, 10, -4 }, { -23608, 10, -4 }, { -3608, 10, -3 }, { 44708, 10, -4 }, { 42344, 10, -4 }, { 11501, 10, -4 }, { -16497, 10, -4 }, { 1323, 10, -4 }, { -4231, 10, -4 }, { 13615, 10, -4 }, { 22486, 10, -4 }, { 15309, 10, -4 }, { 6971, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967B2000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 135709, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50837, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10673678 19 18339374066503216461", "10675989 125 17988641947222702609", "10721379 63 18335146405592498844", "11445158 3 18335408033578265007", "11578080 2 17241628258422293074", "11966995 178 16917355845064578745", "1200032 147 17605842640728317612", "12522641 24 17676203538342901931", "13636023 51 18114464543594640751", "14040222 75 17059777694264555497", "14537116 161 17346609586536892701", "14747281 78 17096104570445385380", "15183329 4 17917711301991558353", "15264996 154 18201727223777440767", "17809404 112 13685726320799763165", "19309040 13 16665170924860578124", "244849 19 17096105665498223057", "25223398 141 18270672049021258753", "3552219 110 18269824338814944938", "484985 159 12959890175081012124", "57527295 17 17842830294673141590", "57527452 28 18412816985510817632" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82005, 10, -2 }, { 155, 10, -1 }, { 514, 10, -2 }, { 328, 10, -2 }, { 4287, 10, -2 }, { 91, 10, -2 }, { -132, 10, -2 }, { 85, 10, -2 }, { 49, 10, -2 }, { -858, 10, -2 }, { 181, 10, -2 }, { -227, 10, -2 }, { 156, 10, -2 }, { -514, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1771902, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4497, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 19, 52, 61, 58, 37, 16, 56, 31, 71, 74, 15, 60, 69, 78, 3, 1, 20, 28, 11, 66, 45, 70, 22, 46, 24, 35, 63, 42, 26, 68, 73, 5, 21, 17, 53, 34, 36, 7, 33, 44, 67, 43, 47, 64, 9, 38, 65, 14, 13, 4, 39, 32, 62, 75, 8, 18, 77, 27, 41, 25, 72, 12, 6, 40, 30, 48, 10, 51, 57, 55, 50, 76, 29, 79, 54, 59, 23, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.56", "10 0.28", "11 0.3", "12 0.3", "13 0.3", "15 -0.24", "16 0.71", "17 -0.05", "19 0.42", "2 -0.57", "20 0.05", "21 -0.15", "22 -0.14", "23 0.28", "25 0.26", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.3", "31 0.78", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.08", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.23", "40 -0.15", "41 -0.14", "42 0.14", "5 -0.57", "6 -0.66", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.4", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "8 -0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 7 cation", "5 7 15 17 18 21 rings", "6 18 21 26 28 32 33 rings", "6 20 22 27 29 34 35 rings", "6 36 37 38 39 40 41 rings" } } }, count { heavy-atom 42, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }